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|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
ATG ATG 'PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE' non-polymer 45 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ATG
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
ATG O2A O OP -0.500 0.000 0.000 0.000
ATG PA P P 0.000 -1.088 -0.013 1.008
ATG O1A O OP -0.500 -1.330 1.367 1.492
ATG O3A O O2 0.000 -0.662 -0.948 2.245
ATG PB P P 0.000 0.684 -0.316 2.864
ATG O1B O OP -0.500 0.414 1.069 3.320
ATG O2B O OP -0.500 1.745 -0.298 1.829
ATG O3B O O2 0.000 1.169 -1.207 4.114
ATG PG P P 0.000 2.511 -0.521 4.682
ATG O2G O OH1 0.000 3.055 -1.366 5.940
ATG HOG2 H H 0.000 3.858 -1.086 6.399
ATG S3G S SH1 0.000 3.986 -0.492 3.161
ATG HSG3 H H 0.000 4.260 -1.737 2.771
ATG O1G O O 0.000 2.214 0.863 5.108
ATG "O5'" O O2 0.000 -2.433 -0.589 0.337
ATG "C5'" C CH2 0.000 -2.759 0.279 -0.749
ATG "H5'1" H H 0.000 -1.937 0.285 -1.468
ATG "H5'2" H H 0.000 -2.916 1.291 -0.370
ATG "C4'" C CH1 0.000 -4.035 -0.215 -1.433
ATG "H4'" H H 0.000 -3.887 -1.228 -1.832
ATG "C3'" C CH1 0.000 -4.451 0.752 -2.564
ATG "H3'" H H 0.000 -4.047 1.757 -2.379
ATG "O3'" O OH1 0.000 -4.010 0.260 -3.830
ATG "HO3'" H H 0.000 -4.279 0.876 -4.525
ATG "C2'" C CH1 0.000 -5.996 0.766 -2.495
ATG "H2'" H H 0.000 -6.361 1.780 -2.276
ATG "O2'" O OH1 0.000 -6.556 0.287 -3.720
ATG "HO2'" H H 0.000 -6.287 0.867 -4.445
ATG "C1'" C CH1 0.000 -6.328 -0.189 -1.329
ATG "H1'" H H 0.000 -6.534 -1.199 -1.710
ATG "O4'" O O2 0.000 -5.142 -0.197 -0.505
ATG N9 N NR5 0.000 -7.475 0.311 -0.568
ATG C4 C CR56 0.000 -8.793 0.001 -0.787
ATG C5 C CR56 0.000 -9.523 0.716 0.177
ATG N7 N NRD5 0.000 -8.629 1.406 0.925
ATG C8 C CR15 0.000 -7.427 1.173 0.487
ATG H8 H H 0.000 -6.521 1.600 0.901
ATG N3 N NRD6 0.000 -9.444 -0.768 -1.653
ATG C2 C CR16 0.000 -10.757 -0.864 -1.608
ATG H2 H H 0.000 -11.257 -1.499 -2.329
ATG N1 N NRD6 0.000 -11.486 -0.216 -0.718
ATG C6 C CR6 0.000 -10.922 0.575 0.188
ATG N6 N NH2 0.000 -11.694 1.250 1.117
ATG HN62 H H 0.000 -11.259 1.855 1.808
ATG HN61 H H 0.000 -12.704 1.149 1.120
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
ATG O2A n/a PA START
ATG PA O2A "O5'" .
ATG O1A PA . .
ATG O3A PA PB .
ATG PB O3A O3B .
ATG O1B PB . .
ATG O2B PB . .
ATG O3B PB PG .
ATG PG O3B O1G .
ATG O2G PG HOG2 .
ATG HOG2 O2G . .
ATG S3G PG HSG3 .
ATG HSG3 S3G . .
ATG O1G PG . .
ATG "O5'" PA "C5'" .
ATG "C5'" "O5'" "C4'" .
ATG "H5'1" "C5'" . .
ATG "H5'2" "C5'" . .
ATG "C4'" "C5'" "C3'" .
ATG "H4'" "C4'" . .
ATG "C3'" "C4'" "C2'" .
ATG "H3'" "C3'" . .
ATG "O3'" "C3'" "HO3'" .
ATG "HO3'" "O3'" . .
ATG "C2'" "C3'" "C1'" .
ATG "H2'" "C2'" . .
ATG "O2'" "C2'" "HO2'" .
ATG "HO2'" "O2'" . .
ATG "C1'" "C2'" N9 .
ATG "H1'" "C1'" . .
ATG "O4'" "C1'" . .
ATG N9 "C1'" C4 .
ATG C4 N9 N3 .
ATG C5 C4 N7 .
ATG N7 C5 C8 .
ATG C8 N7 H8 .
ATG H8 C8 . .
ATG N3 C4 C2 .
ATG C2 N3 N1 .
ATG H2 C2 . .
ATG N1 C2 C6 .
ATG C6 N1 N6 .
ATG N6 C6 HN61 .
ATG HN62 N6 . .
ATG HN61 N6 . END
ATG "C4'" "O4'" . ADD
ATG N9 C8 . ADD
ATG C5 C6 . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
ATG O1G PG double 1.480 0.020
ATG O2G PG single 1.610 0.020
ATG S3G PG single 2.075 0.020
ATG PG O3B single 1.610 0.020
ATG HOG2 O2G single 0.967 0.020
ATG HSG3 S3G single 1.330 0.020
ATG O1B PB deloc 1.510 0.020
ATG O2B PB deloc 1.510 0.020
ATG O3B PB single 1.610 0.020
ATG PB O3A single 1.610 0.020
ATG O1A PA deloc 1.510 0.020
ATG PA O2A deloc 1.510 0.020
ATG O3A PA single 1.610 0.020
ATG "O5'" PA single 1.610 0.020
ATG "C5'" "O5'" single 1.426 0.020
ATG "C4'" "C5'" single 1.524 0.020
ATG "H5'1" "C5'" single 1.092 0.020
ATG "H5'2" "C5'" single 1.092 0.020
ATG "C4'" "O4'" single 1.426 0.020
ATG "C3'" "C4'" single 1.524 0.020
ATG "H4'" "C4'" single 1.099 0.020
ATG "O4'" "C1'" single 1.426 0.020
ATG "O3'" "C3'" single 1.432 0.020
ATG "C2'" "C3'" single 1.524 0.020
ATG "H3'" "C3'" single 1.099 0.020
ATG "HO3'" "O3'" single 0.967 0.020
ATG "O2'" "C2'" single 1.432 0.020
ATG "C1'" "C2'" single 1.524 0.020
ATG "H2'" "C2'" single 1.099 0.020
ATG "HO2'" "O2'" single 0.967 0.020
ATG N9 "C1'" single 1.485 0.020
ATG "H1'" "C1'" single 1.099 0.020
ATG N9 C8 single 1.337 0.020
ATG C4 N9 single 1.337 0.020
ATG C8 N7 double 1.350 0.020
ATG H8 C8 single 1.083 0.020
ATG N7 C5 single 1.350 0.020
ATG C5 C6 single 1.490 0.020
ATG C5 C4 double 1.490 0.020
ATG N6 C6 single 1.355 0.020
ATG C6 N1 double 1.350 0.020
ATG HN61 N6 single 1.010 0.020
ATG HN62 N6 single 1.010 0.020
ATG N1 C2 single 1.337 0.020
ATG C2 N3 double 1.337 0.020
ATG H2 C2 single 1.083 0.020
ATG N3 C4 single 1.355 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
ATG O2A PA O1A 119.900 3.000
ATG O2A PA O3A 108.200 3.000
ATG O2A PA "O5'" 108.200 3.000
ATG O1A PA O3A 108.200 3.000
ATG O1A PA "O5'" 108.200 3.000
ATG O3A PA "O5'" 102.600 3.000
ATG PA O3A PB 120.500 3.000
ATG O3A PB O1B 108.200 3.000
ATG O3A PB O2B 108.200 3.000
ATG O3A PB O3B 102.600 3.000
ATG O1B PB O2B 119.900 3.000
ATG O1B PB O3B 108.200 3.000
ATG O2B PB O3B 108.200 3.000
ATG PB O3B PG 120.500 3.000
ATG O3B PG S3G 109.500 3.000
ATG O3B PG O2G 109.500 3.000
ATG O3B PG O1G 109.500 3.000
ATG S3G PG O2G 109.500 3.000
ATG S3G PG O1G 109.500 3.000
ATG O2G PG O1G 109.500 3.000
ATG PG S3G HSG3 109.500 3.000
ATG PG O2G HOG2 120.000 3.000
ATG PA "O5'" "C5'" 120.500 3.000
ATG "O5'" "C5'" "H5'1" 109.470 3.000
ATG "O5'" "C5'" "H5'2" 109.470 3.000
ATG "O5'" "C5'" "C4'" 109.470 3.000
ATG "H5'1" "C5'" "H5'2" 107.900 3.000
ATG "H5'1" "C5'" "C4'" 109.470 3.000
ATG "H5'2" "C5'" "C4'" 109.470 3.000
ATG "C5'" "C4'" "H4'" 108.340 3.000
ATG "C5'" "C4'" "C3'" 111.000 3.000
ATG "C5'" "C4'" "O4'" 109.470 3.000
ATG "H4'" "C4'" "C3'" 108.340 3.000
ATG "H4'" "C4'" "O4'" 109.470 3.000
ATG "C3'" "C4'" "O4'" 109.470 3.000
ATG "C4'" "C3'" "H3'" 108.340 3.000
ATG "C4'" "C3'" "O3'" 109.470 3.000
ATG "C4'" "C3'" "C2'" 111.000 3.000
ATG "H3'" "C3'" "O3'" 109.470 3.000
ATG "H3'" "C3'" "C2'" 108.340 3.000
ATG "O3'" "C3'" "C2'" 109.470 3.000
ATG "C3'" "O3'" "HO3'" 109.470 3.000
ATG "C3'" "C2'" "H2'" 108.340 3.000
ATG "C3'" "C2'" "O2'" 109.470 3.000
ATG "C3'" "C2'" "C1'" 111.000 3.000
ATG "H2'" "C2'" "O2'" 109.470 3.000
ATG "H2'" "C2'" "C1'" 108.340 3.000
ATG "O2'" "C2'" "C1'" 109.470 3.000
ATG "C2'" "O2'" "HO2'" 109.470 3.000
ATG "C2'" "C1'" "H1'" 108.340 3.000
ATG "C2'" "C1'" "O4'" 109.470 3.000
ATG "C2'" "C1'" N9 109.470 3.000
ATG "H1'" "C1'" "O4'" 109.470 3.000
ATG "H1'" "C1'" N9 109.470 3.000
ATG "O4'" "C1'" N9 109.470 3.000
ATG "C1'" "O4'" "C4'" 111.800 3.000
ATG "C1'" N9 C4 126.000 3.000
ATG "C1'" N9 C8 126.000 3.000
ATG C4 N9 C8 108.000 3.000
ATG N9 C4 C5 108.000 3.000
ATG N9 C4 N3 132.000 3.000
ATG C5 C4 N3 120.000 3.000
ATG C4 C5 N7 108.000 3.000
ATG C4 C5 C6 120.000 3.000
ATG N7 C5 C6 132.000 3.000
ATG C5 N7 C8 108.000 3.000
ATG N7 C8 H8 126.000 3.000
ATG N7 C8 N9 108.000 3.000
ATG H8 C8 N9 126.000 3.000
ATG C4 N3 C2 120.000 3.000
ATG N3 C2 H2 120.000 3.000
ATG N3 C2 N1 120.000 3.000
ATG H2 C2 N1 120.000 3.000
ATG C2 N1 C6 120.000 3.000
ATG N1 C6 N6 120.000 3.000
ATG N1 C6 C5 120.000 3.000
ATG N6 C6 C5 120.000 3.000
ATG C6 N6 HN62 120.000 3.000
ATG C6 N6 HN61 120.000 3.000
ATG HN62 N6 HN61 120.000 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
ATG var_1 O2A PA O3A PB 59.954 20.000 1
ATG var_2 PA O3A PB O3B -179.993 20.000 1
ATG var_3 O3A PB O3B PG -179.967 20.000 1
ATG var_4 PB O3B PG O1G 59.994 20.000 1
ATG var_5 O3B PG S3G HSG3 -60.029 20.000 1
ATG var_6 O3B PG O2G HOG2 179.978 20.000 1
ATG var_7 O2A PA "O5'" "C5'" -59.966 20.000 1
ATG var_8 PA "O5'" "C5'" "C4'" 179.949 20.000 1
ATG var_9 "O5'" "C5'" "C4'" "C3'" 176.901 20.000 3
ATG var_10 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
ATG var_11 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
ATG var_12 "C4'" "C3'" "O3'" "HO3'" 179.958 20.000 1
ATG var_13 "C4'" "C3'" "C2'" "C1'" 0.000 20.000 3
ATG var_14 "C3'" "C2'" "O2'" "HO2'" -61.453 20.000 1
ATG var_15 "C3'" "C2'" "C1'" N9 150.000 20.000 3
ATG var_16 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
ATG var_17 "C2'" "C1'" N9 C4 91.426 20.000 1
ATG CONST_1 "C1'" N9 C8 N7 180.000 0.000 0
ATG CONST_2 "C1'" N9 C4 N3 0.000 0.000 0
ATG CONST_3 N9 C4 C5 N7 0.000 0.000 0
ATG CONST_4 C4 C5 C6 N1 0.000 0.000 0
ATG CONST_5 C4 C5 N7 C8 0.000 0.000 0
ATG CONST_6 C5 N7 C8 N9 0.000 0.000 0
ATG CONST_7 N9 C4 N3 C2 180.000 0.000 0
ATG CONST_8 C4 N3 C2 N1 0.000 0.000 0
ATG CONST_9 N3 C2 N1 C6 0.000 0.000 0
ATG CONST_10 C2 N1 C6 N6 180.000 0.000 0
ATG CONST_11 N1 C6 N6 HN61 0.028 0.000 0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
ATG chir_01 "C4'" "C5'" "O4'" "C3'" negativ
ATG chir_02 "C3'" "C4'" "O3'" "C2'" negativ
ATG chir_03 "C2'" "C3'" "O2'" "C1'" negativ
ATG chir_04 "C1'" "O4'" "C2'" N9 positiv
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
ATG plan-1 N9 0.020
ATG plan-1 "C1'" 0.020
ATG plan-1 C8 0.020
ATG plan-1 C4 0.020
ATG plan-1 N7 0.020
ATG plan-1 H8 0.020
ATG plan-1 C5 0.020
ATG plan-1 C6 0.020
ATG plan-1 N1 0.020
ATG plan-1 C2 0.020
ATG plan-1 N3 0.020
ATG plan-1 N6 0.020
ATG plan-1 H2 0.020
ATG plan-1 HN62 0.020
ATG plan-1 HN61 0.020
ATG plan-2 N6 0.020
ATG plan-2 C6 0.020
ATG plan-2 HN61 0.020
ATG plan-2 HN62 0.020
# ------------------------------------------------------
|
